Polycyclic aromatic hydrocarbons (PAHs) with hexacyclic rings of the isomer families C24H14, C26H14, and C28H14 are commonly identified in environmental combustion samples and many of them represent biological hazards. For instance, in the C24H14 group, eight out of thirteen PAHs are experimental proven carcinogenic molecules. In an effort to predict the carcinogenic conduct of the other five C24H14, nine C26H14, and eight C28H14 isomers, a method using the aromatic sextet theory and the ionization potential has been proposed. To the extent of my knowledge, it is the first time that the carcinogenic conducts of dibenzo[de,mn]naphthacene, naphtho[8,1,2-bcd]perylene, phenanthro[5,4,3,2-abcde]perylene, benzo[lmn]naphtho[2,1,8-qra]perylene, phenanthro[2,1,10,9,8,7-pqrstuv]pentaphene, benzo[cd]naphtho[3,2,1,8-pqra]perylene, and peri-naphthacenonaphthacene have been suggested. The results obtained are consistent with the predictions formerly made using ultraviolet-visible shifts of the spectral bands due to the formation of carcinogenic PAHs.

Prediction of carcinogenic behavior of hexacyclic polycyclic aromatic hydrocarbons using aromatic sextet theory and ionization potentials

256th National Meeting (2018)

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